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BioLiP

PDB CCD ID: A1LWZ
Number of entries in BioLiP: 8
Chemical formula: C22 H25 F4 N3 O
InChI: InChI=1S/C22H25F4N3O/c23-20-17(28-13-15-5-8-16(9-6-15)22(24,25)26)10-11-18(21(20)27)29-19(30)12-7-14-3-1-2-4-14/h5-6,8-11,14,28H,1-4,7,12-13,27H2,(H,29,30)
InChIKey: WVYBWENXAUJICT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2ccc(c(c2F)N)NC(=O)CCC3CCCC3)C(F)(F)F
CACTVS 3.385Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F)ccc1NC(=O)CCC3CCCC3
Name:~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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